1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine

C15H21FN2 — CID 106228115

IUPAC1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1cc(F)ccc1C
InChIInChI=1S/C15H21FN2/c1-4-6-13(5-2)18-15(10-17)14-9-12(16)8-7-11(14)3/h2,7-9,13,15,18H,4,6,10,17H2,1,3H3
InChIKeyXUVOGDCZEZWDAQ-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.53
Rot. Bonds6

About 1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine

1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine (PubChem CID 106228115) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
PubChem CID106228115
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1cc(F)ccc1C
InChIInChI=1S/C15H21FN2/c1-4-6-13(5-2)18-15(10-17)14-9-12(16)8-7-11(14)3/h2,7-9,13,15,18H,4,6,10,17H2,1,3H3
InChIKeyXUVOGDCZEZWDAQ-UHFFFAOYSA-N
XLogP2.53
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 114161092
N-hex-1-yn-3-yl-1-(4-methyl-3-pyridinyl)ethane-1,2-diamine
CID 114161073
1-(4-bromo-2-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228390
1-(5-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228356
1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228296
1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228095
1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228264
1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228337
N-[1-(4-fluorophenyl)pentyl]hex-1-yn-3-amine
CID 106226041
1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228522
N-[1-(4-fluorophenyl)ethyl]hex-1-yn-3-amine
CID 103520522
1-(3-ethyl-1-methylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 114161042

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine (CID 106228115) is 1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine is C#CC(CCC)NC(CN)c1cc(F)ccc1C.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The InChIKey is XUVOGDCZEZWDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-4-6-13(5-2)18-15(10-17)14-9-12(16)8-7-11(14)3/h2,7-9,13,15,18H,4,6,10,17H2,1,3H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine has a molecular weight of 248.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine is sourced from PubChem (CID 106228115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).